2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate

C21H18Cl2N2O4 — CID 24785585

IUPAC2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate
SMILESCC(=O)OCCn1ccc2c(NC(=O)Cc3ccc(Cl)c(Cl)c3)cccc2c1=O
InChIInChI=1S/C21H18Cl2N2O4/c1-13(26)29-10-9-25-8-7-15-16(21(25)28)3-2-4-19(15)24-20(27)12-14-5-6-17(22)18(23)11-14/h2-8,11H,9-10,12H2,1H3,(H,24,27)
InChIKeyKJDNFNHPABDPIL-UHFFFAOYSA-N
MW433.29 g/mol
LogP4.05
Rot. Bonds6

About 2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate

2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate (PubChem CID 24785585) has the molecular formula C21H18Cl2N2O4 and a molecular weight of 433.29 g/mol. Its IUPAC name is 2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate
PubChem CID24785585
Molecular FormulaC21H18Cl2N2O4
Molecular Weight433.29 g/mol
Exact Mass432.06
IUPAC Name2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate
SMILESCC(=O)OCCn1ccc2c(NC(=O)Cc3ccc(Cl)c(Cl)c3)cccc2c1=O
InChIInChI=1S/C21H18Cl2N2O4/c1-13(26)29-10-9-25-8-7-15-16(21(25)28)3-2-4-19(15)24-20(27)12-14-5-6-17(22)18(23)11-14/h2-8,11H,9-10,12H2,1H3,(H,24,27)
InChIKeyKJDNFNHPABDPIL-UHFFFAOYSA-N
XLogP4.05
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate?
The IUPAC name of 2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate (CID 24785585) is 2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate.
What is the SMILES notation for 2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate?
The canonical SMILES for 2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate is CC(=O)OCCn1ccc2c(NC(=O)Cc3ccc(Cl)c(Cl)c3)cccc2c1=O.
What is the InChIKey of 2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate?
The InChIKey is KJDNFNHPABDPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O4/c1-13(26)29-10-9-25-8-7-15-16(21(25)28)3-2-4-19(15)24-20(27)12-14-5-6-17(22)18(23)11-14/h2-8,11H,9-10,12H2,1H3,(H,24,27).
What are the key properties of 2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate?
2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate has a molecular weight of 433.29 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(3,4-dichlorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate is sourced from PubChem (CID 24785585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).